(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one

C17H13BrN2OS2 — CID 71570066

IUPAC(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13BrN2OS2/c1-22-16(10-14(21)11-6-8-12(18)9-7-11)20-17-19-13-4-2-3-5-15(13)23-17/h2-10H,1H3,(H,19,20)/b16-10+
InChIKeyKSNBZPZTEISNGV-MHWRWJLKSA-N
MW405.34 g/mol
LogP5.56
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one

(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one (PubChem CID 71570066) has the molecular formula C17H13BrN2OS2 and a molecular weight of 405.34 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one
PubChem CID71570066
Molecular FormulaC17H13BrN2OS2
Molecular Weight405.34 g/mol
Exact Mass403.97
IUPAC Name(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one
SMILESCS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H13BrN2OS2/c1-22-16(10-14(21)11-6-8-12(18)9-7-11)20-17-19-13-4-2-3-5-15(13)23-17/h2-10H,1H3,(H,19,20)/b16-10+
InChIKeyKSNBZPZTEISNGV-MHWRWJLKSA-N
XLogP5.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one (CID 71570066) is (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one is CS/C(=C/C(=O)c1ccc(Br)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one?
The InChIKey is KSNBZPZTEISNGV-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H13BrN2OS2/c1-22-16(10-14(21)11-6-8-12(18)9-7-11)20-17-19-13-4-2-3-5-15(13)23-17/h2-10H,1H3,(H,19,20)/b16-10+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one?
(E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one has a molecular weight of 405.34 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-ylamino)-1-(4-bromophenyl)-3-methylsulfanylprop-2-en-1-one is sourced from PubChem (CID 71570066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).